This review describes selected basics of water in biomolecular recognition. We focus on a
qualitative understanding of the most important physical aspects, how these change in …

The fundamental importance of water molecules at drug–protein interfaces is now widely
recognised and a significant feature in structure-based drug design. Experimental methods …

ω-Transaminases (ω-TA) are attractive biocatalysts for the production of chiral amines from
prochiral ketones via asymmetric synthesis. However, the substrate scope of ω-TAs is …

Exploration of the complex modulatory role of water in ligand–target binding is a current
challenge of drug design. This review reports on recent advances of prediction of water …

Water is a key actor of various processes of nature and, therefore, molecular engineering
has to take the structural and energetic consequences of hydration into account. While the …

Atomistic-level understanding of surface hydration mediating protein–protein interactions
and ligand binding has been a challenge due to the dynamic nature of water molecules near …

Improved sampling methodologies, more accurate force fields, and access to longer
simulation time scales have led to an increased application of Relative Binding Free Energy …

Developing a ligand with high affinity for a specific protein target is essential for drug design,
and water molecules are well known to play a key role in protein–drug recognition …

In drug design, the importance of molecular solvation and desolvation is increasingly
appreciated and water molecules are recognized as active contributors to protein–ligand …

The main protease (Mpro) is the key enzyme of nCOVID-19 and plays a decisive role that
makes it an attractive drug target. Multiple analysis of crystal structures reveals the presence …